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Congeneric ligands similar to 852
Computationally docked structures of congeneric ligands similar to
BDBM14690
. This Compound is an exact match to PDB HET ID
852
in crystal structure
1O44
, and this crystal structure was used to guide the docking calculations.
Protein
1O44
Reference
852
,
BDBM14690
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM14690
1O44-results_14690.mol2
16.5581
3
BDBM14691
1O44-results_14691.mol2
10.0554
0.25
BDBM14694
1O44-results_14694.mol2
13.1226
450
BDBM14696
1O44-results_14696.mol2
10.4445
120
BDBM14698
1O44-results_14698.mol2
12.1158
2200
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 852 from the 1O44 is used as reference for docking the others.
CSV
file for this table;
mol2
file for the ligands.
Docked with
Surflex v2710
. Full input and output files are
here
.
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